- 6 of 6 defined stereocentres
3-{[(3R,4aR,6aR,7R,10aR,10bS)-3-(2-Hydroxy-2-propanyl)-6a,10b-dimethyl-8-methylenedodecahydro-1H-benzo[f]chromen-7-yl]methyl}-2-methoxy-5,6-dimethyl-4H-pyran-4-one
CC1=C(OC(=C(C1=O)C[C@@H]2C(=C)CC[C@@H]3[C@@]2(CC[C@@H]4[C@]3(CC[C@@H](O4)C(C)(C)O)C)C)OC)C
InChI=1S/C28H42O5/c1-16-9-10-21-27(6,13-12-23-28(21,7)14-11-22(33-23)26(4,5)30)20(16)15-19-24(29)17(2)18(3)32-25(19)31-8/h20-23,30H,1,9-15H2,2-8H3/t20-,21-,22-,23-,27-,28+/m1/s1
JFVQSDWMRIDOHK-RFHSWFGCSA-N
CSID:8799134, http://www.chemspider.com/Chemical-Structure.8799134.html (accessed 12:09, Mar 29, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 517.80 (Adapted Stein & Brown method) Melting Pt (deg C): 220.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.28E-013 (Modified Grain method) Subcooled liquid VP: 5.32E-011 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.1336 log Kow used: 5.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.3659 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.04E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.933E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.27 (KowWin est) Log Kaw used: -10.483 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.753 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.0578 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5008 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6743 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0945 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5706 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 7.09E-009 Pa (5.32E-011 mm Hg) Log Koa (Koawin est ): 15.753 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 423 Octanol/air (Koa) model: 1.39E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 220.1335 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.583 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 22.243750 E-17 cm3/molecule-sec Half-Life = 0.052 Days (at 7E11 mol/cm3) Half-Life = 1.236 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 98.77 Log Koc: 1.995 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.360 (BCF = 2290) log Kow used: 5.27 (estimated) Volatilization from Water: Henry LC: 8.04E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.56E+009 hours (6.498E+007 days) Half-Life from Model Lake : 1.701E+010 hours (7.089E+008 days) Removal In Wastewater Treatment: Total removal: 84.60 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.87 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00372 0.6 1000 Water 3.35 4.32e+003 1000 Soil 67.6 8.64e+003 1000 Sediment 29.1 3.89e+004 0 Persistence Time: 6.78e+003 hr
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